Geometry & MOs

Info

ID:	150666
PubChem CID:	53790360
Reduced:	N3O5C18H20 (1)
Stoich.:	A3B5C18D20 (1)
Weight, g/mol:	408.148535
ΔH_f, kcal/mol:	-89.55
Dipole, Da:	7.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.141219
Charge, e:	0

Chem-info

IUPAC name:

7-[4-cyclopropyl-2-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid

Drug info:

PubChemData

Smile

C1COC(C[N+]1(C(=O)C2=CC=CC=C2O)NN)C(=O)C3=CC=CC=C3O

DOS

IR

Vibrations